4-(1-benzofuran-2-yl)pyrimidin-2-amine

• ChemBase ID: 124591
• Molecular Formular: C12H9N3O
• Molecular Mass: 211.21936
• Monoisotopic Mass: 211.07456192
• SMILES: c1(oc2c(c1)cccc2)c1nc(ncc1)N
• Canonical SMILES: Nc1nccc(n1)c1cc2c(o1)cccc2
• InChI: InChI=1S/C12H9N3O/c13-12-14-6-5-9(15-12)11-7-8-3-1-2-4-10(8)16-11/h1-7H,(H2,13,14,15)
• InChIKey: ITLPAUBPNYYULH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1-benzofuran-2-yl)pyrimidin-2-amine
• IUPAC Traditional name: 4-(1-benzofuran-2-yl)pyrimidin-2-amine
• Synonyms: 4-(benzofuran-2-yl)pyrimidin-2-amine

Database IDs

• PubChem SID: 162218944
• PubChem CID: 44551744

CALCULATED PROPERTIES

• Acid pKa: 16.269173
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.010995
• LogD (pH = 7.4): 2.0117857
• Log P: 2.0117958
• Molar Refractivity: 60.8515 cm^3
• Polarizability: 25.072191 Å^3
• Polar Surface Area: 64.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true